1-cyclopentyl-7-ethyl-3-(2-methoxyphenyl)purine-2,6-dione

C19H22N4O3 — CID 42862793

IUPAC1-cyclopentyl-7-ethyl-3-(2-methoxyphenyl)purine-2,6-dione
SMILESCCn1cnc2c1c(=O)n(C1CCCC1)c(=O)n2-c1ccccc1OC
InChIInChI=1S/C19H22N4O3/c1-3-21-12-20-17-16(21)18(24)22(13-8-4-5-9-13)19(25)23(17)14-10-6-7-11-15(14)26-2/h6-7,10-13H,3-5,8-9H2,1-2H3
InChIKeyFLKLOTLZYOVZCB-UHFFFAOYSA-N
MW354.41 g/mol
LogP2.49
Rot. Bonds4

About 1-cyclopentyl-7-ethyl-3-(2-methoxyphenyl)purine-2,6-dione

1-cyclopentyl-7-ethyl-3-(2-methoxyphenyl)purine-2,6-dione (PubChem CID 42862793) has the molecular formula C19H22N4O3 and a molecular weight of 354.41 g/mol. Its IUPAC name is 1-cyclopentyl-7-ethyl-3-(2-methoxyphenyl)purine-2,6-dione.

Molecular Properties

Compound Name1-cyclopentyl-7-ethyl-3-(2-methoxyphenyl)purine-2,6-dione
PubChem CID42862793
Molecular FormulaC19H22N4O3
Molecular Weight354.41 g/mol
Exact Mass354.17
IUPAC Name1-cyclopentyl-7-ethyl-3-(2-methoxyphenyl)purine-2,6-dione
SMILESCCn1cnc2c1c(=O)n(C1CCCC1)c(=O)n2-c1ccccc1OC
InChIInChI=1S/C19H22N4O3/c1-3-21-12-20-17-16(21)18(24)22(13-8-4-5-9-13)19(25)23(17)14-10-6-7-11-15(14)26-2/h6-7,10-13H,3-5,8-9H2,1-2H3
InChIKeyFLKLOTLZYOVZCB-UHFFFAOYSA-N
XLogP2.49
TPSA71.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

7-benzyl-1-cyclopentyl-3-(2-methoxyphenyl)purine-2,6-dione
CID 42862792
7-benzyl-1-cyclopropyl-3-(2-methoxyphenyl)purine-2,6-dione
CID 42862789
7-[(2-chlorophenyl)methyl]-1-cyclopentyl-3-(2-methoxyphenyl)purine-2,6-dione
CID 46061753
1-cyclopropyl-7-ethyl-3-naphthalen-1-ylpurine-2,6-dione
CID 42862822
1-cyclopropyl-3-(4-fluorophenyl)-7-[(2-methoxyphenyl)methyl]purine-2,6-dione
CID 46062341
1-cyclohexyl-7-[(4-methoxyphenyl)methyl]-3-phenylpurine-2,6-dione
CID 42862764
methyl 4-[[3-(2-chlorophenyl)-1-cyclopentyl-2,6-dioxopurin-7-yl]methyl]benzoate
CID 42863116
1-cyclopropyl-7-[(2-methoxyphenyl)methyl]-3-(3-methylphenyl)purine-2,6-dione
CID 42863288
7-[(2-chlorophenyl)methyl]-1-ethyl-3-(2-methoxyphenyl)purine-2,6-dione
CID 46061745
7-[(3-chlorophenyl)methyl]-1-cyclopentyl-3-(2-methylphenyl)purine-2,6-dione
CID 46060822
7-[(3-chlorophenyl)methyl]-1-cyclohexyl-3-(2-methylphenyl)purine-2,6-dione
CID 46060807
1-(2-methoxyethyl)-3-(2-methoxyphenyl)-7-[(4-methylphenyl)methyl]purine-2,6-dione
CID 46060955

Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-7-ethyl-3-(2-methoxyphenyl)purine-2,6-dione?
The IUPAC name of 1-cyclopentyl-7-ethyl-3-(2-methoxyphenyl)purine-2,6-dione (CID 42862793) is 1-cyclopentyl-7-ethyl-3-(2-methoxyphenyl)purine-2,6-dione.
What is the SMILES notation for 1-cyclopentyl-7-ethyl-3-(2-methoxyphenyl)purine-2,6-dione?
The canonical SMILES for 1-cyclopentyl-7-ethyl-3-(2-methoxyphenyl)purine-2,6-dione is CCn1cnc2c1c(=O)n(C1CCCC1)c(=O)n2-c1ccccc1OC.
What is the InChIKey of 1-cyclopentyl-7-ethyl-3-(2-methoxyphenyl)purine-2,6-dione?
The InChIKey is FLKLOTLZYOVZCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O3/c1-3-21-12-20-17-16(21)18(24)22(13-8-4-5-9-13)19(25)23(17)14-10-6-7-11-15(14)26-2/h6-7,10-13H,3-5,8-9H2,1-2H3.
What are the key properties of 1-cyclopentyl-7-ethyl-3-(2-methoxyphenyl)purine-2,6-dione?
1-cyclopentyl-7-ethyl-3-(2-methoxyphenyl)purine-2,6-dione has a molecular weight of 354.41 g/mol, XLogP of 2.49, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-7-ethyl-3-(2-methoxyphenyl)purine-2,6-dione is sourced from PubChem (CID 42862793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).